CID 157009723

3-[(2r,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)chromenylium-5,7-diol

Structural Information

Molecular Formula
C20H19O9
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C20H18O9/c21-8-16-17(25)18(26)20(29-16)28-15-7-12-13(24)5-11(23)6-14(12)27-19(15)9-1-3-10(22)4-2-9/h1-7,16-18,20-21,25-26H,8H2,(H2-,22,23,24)/p+1/t16-,17-,18+,20+/m1/s1
InChIKey
BGOQMKHOLJPANL-XSYGEPLQSA-O
Compound name
3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)chromenylium-5,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1029 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.11018 192.1
[M+Na]+ 426.09212 198.7
[M-H]- 402.09562 198.1
[M+NH4]+ 421.13672 198.7
[M+K]+ 442.06606 191.5
[M+H-H2O]+ 386.10016 187.6
[M+HCOO]- 448.10110 203.1
[M+CH3COO]- 462.11675 205.3
[M+Na-2H]- 424.07757 194.9
[M]+ 403.10235 193.1
[M]- 403.10345 193.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.